data_bmse000529 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000529 _Entry.Title 11_alpha_hydroxyprogesterone _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-12-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 11_alpha_hydroxyprogesterone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000529 2 Isabelle Jeacomine ? ? bmse000529 3 Mark Anderson E. ? bmse000529 4 John Markley L. ? bmse000529 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000529 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000529 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 21 bmse000529 "1H chemical shifts" 29 bmse000529 "1H chemical shifts" 30 bmse000529 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-12-11 2008-12-11 original BMRB "Original spectra from MMC" bmse000529 2 2009-02-24 2009-02-24 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000529 3 2009-06-03 2009-06-03 update Author "Updated data with new 13C reference" bmse000529 4 2009-06-04 2009-06-04 update Author "Updated data with new 13C reference" bmse000529 5 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000529 6 2009-08-25 2009-08-25 update Author "removed previous assignments, " bmse000529 7 2009-08-25 2009-08-25 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000529 8 2010-02-03 2010-02-03 update Author "updated peak lists with new referencing" bmse000529 9 2010-11-11 2010-11-11 update BMRB "Reset sweep widths to those found in parameter files" bmse000529 10 2010-11-11 2010-11-11 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000529 11 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000529 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000529 13 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000529 14 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000529 15 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000529 16 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000529 17 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165310 to database loop" bmse000529 18 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000529 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000529 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000529 1 2 T. Barrett T. ? ? bmse000529 1 3 D. Benson D. A. ? bmse000529 1 4 S. Bryant S. H. ? bmse000529 1 5 K. Canese K. ? ? bmse000529 1 6 V. Chetvenin V. ? ? bmse000529 1 7 D. Church D. M. ? bmse000529 1 8 M. DiCuccio M. ? ? bmse000529 1 9 R. Edgar R. ? ? bmse000529 1 10 S. Federhen S. ? ? bmse000529 1 11 L. Geer L. Y. ? bmse000529 1 12 W. Helmberg W. ? ? bmse000529 1 13 Y. Kapustin Y. ? ? bmse000529 1 14 D. Kenton D. L. ? bmse000529 1 15 O. Khovayko O. ? ? bmse000529 1 16 D. Lipman D. J. ? bmse000529 1 17 T. Madden T. L. ? bmse000529 1 18 D. Maglott D. R. ? bmse000529 1 19 J. Ostell J. ? ? bmse000529 1 20 K. Pruitt K. D. ? bmse000529 1 21 G. Schuler G. D. ? bmse000529 1 22 L. Schriml L. M. ? bmse000529 1 23 E. Sequeira E. ? ? bmse000529 1 24 S. Sherry S. T. ? bmse000529 1 25 K. Sirotkin K. ? ? bmse000529 1 26 A. Souvorov A. ? ? bmse000529 1 27 G. Starchenko G. ? ? bmse000529 1 28 T. Suzek T. O. ? bmse000529 1 29 R. Tatusov R. ? ? bmse000529 1 30 T. Tatusova T. A. ? bmse000529 1 31 L. Bagner L. ? ? bmse000529 1 32 E. Yaschenko E. ? ? bmse000529 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000529 _Assembly.ID 1 _Assembly.Name 11-alpha-hydroxyprogesterone _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 11-alpha-hydroxyprogesterone 1 $11-alpha-hydroxyprogesterone yes native no no ? ? ? bmse000529 1 stop_ save_ save_11-alpha-hydroxyprogesterone _Entity.Sf_category entity _Entity.Sf_framecode 11-alpha-hydroxyprogesterone _Entity.Entry_ID bmse000529 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 11-alpha-hydroxyprogesterone _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000529 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000529 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $11-alpha-hydroxyprogesterone . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000529 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000529 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $11-alpha-hydroxyprogesterone . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000529 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000529 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 11-alpha-hydroxyprogesterone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000529 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H30 O3' _Chem_comp.Formula_weight 330.4611 _Chem_comp.Formula_mono_iso_wt_nat 330.2194948293 _Chem_comp.Formula_mono_iso_wt_13C 351.2899464231 _Chem_comp.Formula_mono_iso_wt_15N 330.2194948293 _Chem_comp.Formula_mono_iso_wt_13C_15N 351.2899464231 _Chem_comp.Image_file_name standards/11_alpha_hydroxyprogesterone/lit/92730.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/11_alpha_hydroxyprogesterone/lit/92730.mol _Chem_comp.Struct_file_format MDL _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 11-alpha-Hydroxyprogesterone synonym bmse000529 1 11alpha-Hydroxyprogesterone synonym bmse000529 1 (11alpha)-11-hydroxypregn-4-ene-3,20-dione synonym bmse000529 1 4-Pregnen-11alpha-ol-3,20-dione synonym bmse000529 1 "Pregn-4-ene-3,20-dione, 11alpha-hydroxy- (8CI)" synonym bmse000529 1 11-alpha-Hydroxypregn-4-ene-3,20-dione synonym bmse000529 1 4-pregnen-11alpha-ol-3,20-dione synonym bmse000529 1 "Pregn-4-ene-3,20-dione, 11-hydroxy-, (11alpha)- (9CI)" synonym bmse000529 1 11alpha-hydroxypregn-4-ene-3,20-dione synonym bmse000529 1 "Progesterone, 11alpha-hydroxy-" synonym bmse000529 1 11ALPHA-HYDROXYPROGESTERONE synonym bmse000529 1 11alpha-Hydroxy-4-pregnene-3,20-dione synonym bmse000529 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID ; (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_NAME bmse000529 1 ; (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000529 1 ; (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000529 1 ; (8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_CAS_NAME bmse000529 1 ; (8S,9S,10R,11R,13S,14S,17S)-17-ethanoyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000529 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C bmse000529 1 isomeric CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C bmse000529 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 4.7950 1.0493 bmse000529 1 O2 O ? ? ? ? 7.9821 2.5489 bmse000529 1 O3 O ? ? ? ? 2.0000 -2.5030 bmse000529 1 C4 C ? ? ? ? 7.3931 -0.4507 bmse000529 1 C5 C ? ? ? ? 7.3931 0.5493 bmse000529 1 C6 C ? ? ? ? 6.5271 -0.9507 bmse000529 1 C7 C ? ? ? ? 5.6610 -0.4507 bmse000529 1 C8 C ? ? ? ? 4.7510 -0.9575 bmse000529 1 C9 C ? ? ? ? 6.5271 1.0493 bmse000529 1 C10 C ? ? ? ? 8.3393 0.8540 bmse000529 1 C11 C ? ? ? ? 5.6610 0.5493 bmse000529 1 C12 C ? ? ? ? 8.3393 -0.7554 bmse000529 1 C13 C ? ? ? ? 6.5431 -1.9922 bmse000529 1 C14 C ? ? ? ? 8.9229 0.0493 bmse000529 1 C15 C ? ? ? ? 4.7430 -1.9991 bmse000529 1 C16 C ? ? ? ? 7.3931 1.5493 bmse000529 1 C17 C ? ? ? ? 5.6451 -2.5200 bmse000529 1 C18 C ? ? ? ? 3.8242 -0.3935 bmse000529 1 C19 C ? ? ? ? 4.7587 0.0424 bmse000529 1 C20 C ? ? ? ? 8.6500 1.8046 bmse000529 1 C21 C ? ? ? ? 2.8763 -0.9214 bmse000529 1 C22 C ? ? ? ? 3.8076 -2.5489 bmse000529 1 C23 C ? ? ? ? 2.8679 -2.0064 bmse000529 1 C24 C ? ? ? ? 9.6285 2.0108 bmse000529 1 H25 H ? ? ? ? 7.4777 -1.2462 bmse000529 1 H26 H ? ? ? ? 7.2229 -1.3453 bmse000529 1 H27 H ? ? ? ? 6.3539 -0.0507 bmse000529 1 H28 H ? ? ? ? 6.1285 1.5243 bmse000529 1 H29 H ? ? ? ? 6.9256 1.5243 bmse000529 1 H30 H ? ? ? ? 7.9018 1.2934 bmse000529 1 H31 H ? ? ? ? 5.1241 0.2393 bmse000529 1 H32 H ? ? ? ? 8.0883 -1.3223 bmse000529 1 H33 H ? ? ? ? 8.8767 -1.0646 bmse000529 1 H34 H ? ? ? ? 7.1523 -1.8767 bmse000529 1 H35 H ? ? ? ? 6.7611 -2.5726 bmse000529 1 H36 H ? ? ? ? 9.3838 -0.3654 bmse000529 1 H37 H ? ? ? ? 9.3838 0.4640 bmse000529 1 H38 H ? ? ? ? 6.7731 1.5493 bmse000529 1 H39 H ? ? ? ? 7.3931 2.1693 bmse000529 1 H40 H ? ? ? ? 8.0131 1.5493 bmse000529 1 H41 H ? ? ? ? 6.0460 -2.9928 bmse000529 1 H42 H ? ? ? ? 5.2478 -2.9959 bmse000529 1 H43 H ? ? ? ? 3.4343 0.0886 bmse000529 1 H44 H ? ? ? ? 4.2324 0.0732 bmse000529 1 H45 H ? ? ? ? 4.1388 0.0472 bmse000529 1 H46 H ? ? ? ? 4.7635 0.6624 bmse000529 1 H47 H ? ? ? ? 5.3787 0.0377 bmse000529 1 H48 H ? ? ? ? 2.2647 -1.0228 bmse000529 1 H49 H ? ? ? ? 2.6718 -0.3361 bmse000529 1 H50 H ? ? ? ? 4.7950 1.6693 bmse000529 1 H51 H ? ? ? ? 3.8100 -3.1689 bmse000529 1 H52 H ? ? ? ? 9.5006 2.6175 bmse000529 1 H53 H ? ? ? ? 10.2351 2.1386 bmse000529 1 H54 H ? ? ? ? 9.7563 1.4041 bmse000529 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000529 1 O2 O2 ? bmse000529 1 O3 O3 ? bmse000529 1 C4 C4 ? bmse000529 1 C5 C5 ? bmse000529 1 C6 C6 ? bmse000529 1 C7 C7 ? bmse000529 1 C8 C8 ? bmse000529 1 C9 C9 ? bmse000529 1 C10 C10 ? bmse000529 1 C11 C11 ? bmse000529 1 C12 C12 ? bmse000529 1 C13 C13 ? bmse000529 1 C14 C14 ? bmse000529 1 C15 C15 ? bmse000529 1 C16 C16 ? bmse000529 1 C17 C17 ? bmse000529 1 C18 C18 ? bmse000529 1 C19 C19 ? bmse000529 1 C20 C20 ? bmse000529 1 C21 C21 ? bmse000529 1 C22 C22 ? bmse000529 1 C23 C23 ? bmse000529 1 C24 C24 ? bmse000529 1 H25 H25 ? bmse000529 1 H26 H26 ? bmse000529 1 H27 H27 ? bmse000529 1 H28 H28 ? bmse000529 1 H29 H29 ? bmse000529 1 H30 H30 ? bmse000529 1 H31 H31 ? bmse000529 1 H32 H32 ? bmse000529 1 H33 H33 ? bmse000529 1 H34 H34 ? bmse000529 1 H35 H35 ? bmse000529 1 H36 H36 ? bmse000529 1 H37 H37 ? bmse000529 1 H38 H38 ? bmse000529 1 H39 H39 ? bmse000529 1 H40 H40 ? bmse000529 1 H41 H41 ? bmse000529 1 H42 H42 ? bmse000529 1 H43 H43 ? bmse000529 1 H44 H44 ? bmse000529 1 H45 H45 ? bmse000529 1 H46 H46 ? bmse000529 1 H47 H47 ? bmse000529 1 H48 H48 ? bmse000529 1 H49 H49 ? bmse000529 1 H50 H50 ? bmse000529 1 H51 H51 ? bmse000529 1 H52 H52 ? bmse000529 1 H53 H53 ? bmse000529 1 H54 H54 ? bmse000529 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C11 O1 ? bmse000529 1 2 covalent SING O1 H50 ? bmse000529 1 3 covalent DOUB O2 C20 ? bmse000529 1 4 covalent DOUB O3 C23 ? bmse000529 1 5 covalent SING C4 C5 ? bmse000529 1 6 covalent SING C4 C6 ? bmse000529 1 7 covalent SING C4 C12 ? bmse000529 1 8 covalent SING C4 H25 ? bmse000529 1 9 covalent SING C5 C9 ? bmse000529 1 10 covalent SING C5 C10 ? bmse000529 1 11 covalent SING C5 C16 ? bmse000529 1 12 covalent SING C6 C7 ? bmse000529 1 13 covalent SING C6 C13 ? bmse000529 1 14 covalent SING C6 H26 ? bmse000529 1 15 covalent SING C7 C8 ? bmse000529 1 16 covalent SING C7 C11 ? bmse000529 1 17 covalent SING C7 H27 ? bmse000529 1 18 covalent SING C8 C15 ? bmse000529 1 19 covalent SING C8 C18 ? bmse000529 1 20 covalent SING C8 C19 ? bmse000529 1 21 covalent SING C9 C11 ? bmse000529 1 22 covalent SING C9 H28 ? bmse000529 1 23 covalent SING C9 H29 ? bmse000529 1 24 covalent SING C10 C14 ? bmse000529 1 25 covalent SING C10 C20 ? bmse000529 1 26 covalent SING C10 H30 ? bmse000529 1 27 covalent SING C11 H31 ? bmse000529 1 28 covalent SING C12 C14 ? bmse000529 1 29 covalent SING C12 H32 ? bmse000529 1 30 covalent SING C12 H33 ? bmse000529 1 31 covalent SING C13 C17 ? bmse000529 1 32 covalent SING C13 H34 ? bmse000529 1 33 covalent SING C13 H35 ? bmse000529 1 34 covalent SING C14 H36 ? bmse000529 1 35 covalent SING C14 H37 ? bmse000529 1 36 covalent SING C15 C17 ? bmse000529 1 37 covalent DOUB C15 C22 ? bmse000529 1 38 covalent SING C16 H38 ? bmse000529 1 39 covalent SING C16 H39 ? bmse000529 1 40 covalent SING C16 H40 ? bmse000529 1 41 covalent SING C17 H41 ? bmse000529 1 42 covalent SING C17 H42 ? bmse000529 1 43 covalent SING C18 C21 ? bmse000529 1 44 covalent SING C18 H43 ? bmse000529 1 45 covalent SING C18 H44 ? bmse000529 1 46 covalent SING C19 H45 ? bmse000529 1 47 covalent SING C19 H46 ? bmse000529 1 48 covalent SING C19 H47 ? bmse000529 1 49 covalent SING C20 C24 ? bmse000529 1 50 covalent SING C21 C23 ? bmse000529 1 51 covalent SING C21 H48 ? bmse000529 1 52 covalent SING C21 H49 ? bmse000529 1 53 covalent SING C22 C23 ? bmse000529 1 54 covalent SING C22 H51 ? bmse000529 1 55 covalent SING C24 H52 ? bmse000529 1 56 covalent SING C24 H53 ? bmse000529 1 57 covalent SING C24 H54 ? bmse000529 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165310 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no PubChem 92730 cid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no PubChem 669640 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no PubChem 8144795 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no PubChem 12161528 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no PubChem 24895693 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no PubChem 44423530 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no PubChem 855849 sid ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no "CAS Registry" 80-75-1 "registry number" ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no Sigma-Aldrich H5502_SIGMA ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no ChEBI CHEBI:16076 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no ChemSpider 83709 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no EINECS 201-306-9 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no ZINC ZINC03881614 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no ChemIDplus 000080751 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 no MLSMR MLS000028508 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 yes MMCD cq_02218 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 yes MDL MFCD00003652 ? ? 11-alpha-hydroxyprogesterone ? "matching entry" ? bmse000529 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000529 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000529 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 11-alpha-hydroxyprogesterone "natural abundance" 1 $11-alpha-hydroxyprogesterone ? Solute Saturated ? ? 1 ? Sigma 11-alpha-hydroxyprogesterone n/a bmse000529 1 2 CDCl3 ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000529 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000529 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000529 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a ? pH bmse000529 1 temperature 298 ? K bmse000529 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000529 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000529 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000529 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000529 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000529 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000529 2 Processing bmse000529 2 "Data analysis" bmse000529 2 "Peak picking" bmse000529 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000529 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000529 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000529 3 "Peak picking" bmse000529 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000529 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000529 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000529 4 "Peak picking" bmse000529 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000529 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000529 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000529 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/1H/* "Time-domain (raw spectral data)" ? bmse000529 1 1 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/1H.png "Spectral image" ? bmse000529 1 2 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000529 1 2 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000529 1 3 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/13C/* "Time-domain (raw spectral data)" ? bmse000529 1 3 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/13C.png "Spectral image" ? bmse000529 1 4 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000529 1 4 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/DEPT_90.png "Spectral image" ? bmse000529 1 5 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000529 1 5 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/DEPT_135.png "Spectral image" ? bmse000529 1 6 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000529 1 6 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000529 1 7 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000529 1 7 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000529 1 8 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000529 1 8 standards/11_alpha_hydroxyprogesterone/nmr/bmse000529/spectra_png/HH_COSY.png "Spectral image" ? bmse000529 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000529 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000529 1 C 13 TMS "methyl protons" ppm 0.00 ? indirect 1.000000000 ? ? ? bmse000529 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000529 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000529 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000529 1 3 "1D 13C" 1 $sample_1 bmse000529 1 4 "1D DEPT90" 1 $sample_1 bmse000529 1 5 "1D DEPT135" 1 $sample_1 bmse000529 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000529 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000529 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000529 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000529 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C4 C 13 55.817 ? ? 1 ? ? ? C4 ? bmse000529 1 2 1 1 1 C5 C 13 44.608 ? ? 1 ? ? ? C5 ? bmse000529 1 3 1 1 1 C6 C 13 35.416 ? ? 1 ? ? ? C6 ? bmse000529 1 4 1 1 1 C7 C 13 59.426 ? ? 1 ? ? ? C7 ? bmse000529 1 5 1 1 1 C8 C 13 40.412 ? ? 1 ? ? ? C8 ? bmse000529 1 6 1 1 1 C9 C 13 50.876 ? ? 1 ? ? ? C9 ? bmse000529 1 7 1 1 1 C10 C 13 63.595 ? ? 1 ? ? ? C10 ? bmse000529 1 8 1 1 1 C11 C 13 69.294 ? ? 1 ? ? ? C11 ? bmse000529 1 9 1 1 1 C12 C 13 24.711 ? ? 1 ? ? ? C12 ? bmse000529 1 10 1 1 1 C13 C 13 34.065 ? ? 1 ? ? ? C13 ? bmse000529 1 11 1 1 1 C14 C 13 23.412 ? ? 1 ? ? ? C14 ? bmse000529 1 12 1 1 1 C15 C 13 171.479 ? ? 1 ? ? ? C15 ? bmse000529 1 13 1 1 1 C16 C 13 14.978 ? ? 1 ? ? ? C16 ? bmse000529 1 14 1 1 1 C17 C 13 32.009 ? ? 1 ? ? ? C17 ? bmse000529 1 15 1 1 1 C18 C 13 37.973 ? ? 1 ? ? ? C18 ? bmse000529 1 16 1 1 1 C19 C 13 18.773 ? ? 1 ? ? ? C19 ? bmse000529 1 17 1 1 1 C20 C 13 209.323 ? ? 1 ? ? ? C20 ? bmse000529 1 18 1 1 1 C21 C 13 34.658 ? ? 1 ? ? ? C21 ? bmse000529 1 19 1 1 1 C22 C 13 125.015 ? ? 1 ? ? ? C22 ? bmse000529 1 20 1 1 1 C23 C 13 200.734 ? ? 1 ? ? ? C23 ? bmse000529 1 21 1 1 1 C24 C 13 31.846 ? ? 1 ? ? ? C24 ? bmse000529 1 22 1 1 1 H25 H 1 1.261 ? ? 4 ? ? ? H25 ? bmse000529 1 23 1 1 1 H26 H 1 2.376 ? ? 4 ? ? ? H26 ? bmse000529 1 24 1 1 1 H27 H 1 1.139 ? ? 4 ? ? ? H27 ? bmse000529 1 25 1 1 1 H28 H 1 2.190 ? ? 4 ? ? ? H28 "ambiguity with H29" bmse000529 1 26 1 1 1 H29 H 1 1.729 ? ? 4 ? ? ? H29 "ambiguity with H28" bmse000529 1 27 1 1 1 H30 H 1 2.569 ? ? 1 ? ? ? H30 ? bmse000529 1 28 1 1 1 H31 H 1 4.040 ? ? 1 ? ? ? H31 "strong coupling" bmse000529 1 29 1 1 1 H32 H 1 1.534 ? ? 4 ? ? ? H32 "ambiguity with H33" bmse000529 1 30 1 1 1 H33 H 1 2.376 ? ? 4 ? ? ? H33 "ambiguity with H32" bmse000529 1 31 1 1 1 H34 H 1 2.190 ? ? 4 ? ? ? H34 "ambiguity with H35" bmse000529 1 32 1 1 1 H35 H 1 1.729 ? ? 4 ? ? ? H35 "ambiguity with H34" bmse000529 1 33 1 1 1 H36 H 1 1.534 ? ? 4 ? ? ? H36 "ambiguity with H37" bmse000529 1 34 1 1 1 H37 H 1 2.376 ? ? 4 ? ? ? H37 "ambiguity with H36" bmse000529 1 35 1 1 1 H38 H 1 0.703 ? ? 1 ? ? ? H38 ? bmse000529 1 36 1 1 1 H39 H 1 0.703 ? ? 1 ? ? ? H39 ? bmse000529 1 37 1 1 1 H40 H 1 0.703 ? ? 1 ? ? ? H40 ? bmse000529 1 38 1 1 1 H41 H 1 1.854 ? ? 4 ? ? ? H41 "ambiguity with H42" bmse000529 1 39 1 1 1 H42 H 1 1.139 ? ? 4 ? ? ? H42 "ambiguity with H41" bmse000529 1 40 1 1 1 H43 H 1 2.683 ? ? 2 ? ? ? H43 "ambiguity with H43" bmse000529 1 41 1 1 1 H44 H 1 2.026 ? ? 2 ? ? ? H44 "ambiguity with H42" bmse000529 1 42 1 1 1 H45 H 1 1.326 ? ? 1 ? ? ? H45 ? bmse000529 1 43 1 1 1 H46 H 1 1.326 ? ? 1 ? ? ? H46 ? bmse000529 1 44 1 1 1 H47 H 1 1.326 ? ? 1 ? ? ? H47 ? bmse000529 1 45 1 1 1 H48 H 1 2.190 ? ? 4 ? ? ? H48 "ambiguity with H49" bmse000529 1 46 1 1 1 H49 H 1 1.729 ? ? 4 ? ? ? H49 "ambiguity with H48" bmse000529 1 47 1 1 1 H50 H 1 1.534 ? ? 4 ? ? ? H50 "exchangeable proton" bmse000529 1 48 1 1 1 H51 H 1 5.739 ? ? 1 ? ? ? H51 ? bmse000529 1 49 1 1 1 H52 H 1 2.142 ? ? 1 ? ? ? H52 ? bmse000529 1 50 1 1 1 H53 H 1 2.142 ? ? 1 ? ? ? H53 ? bmse000529 1 51 1 1 1 H54 H 1 2.142 ? ? 1 ? ? ? H54 ? bmse000529 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 23 bmse000529 1 1 25 bmse000529 1 1 26 bmse000529 1 1 29 bmse000529 1 1 30 bmse000529 1 1 31 bmse000529 1 1 32 bmse000529 1 1 33 bmse000529 1 1 34 bmse000529 1 1 45 bmse000529 1 1 46 bmse000529 1 1 47 bmse000529 1 2 38 bmse000529 1 2 39 bmse000529 1 3 40 bmse000529 1 3 41 bmse000529 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000529 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000529 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000529 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000529 1 2 ? ? bmse000529 1 3 ? ? bmse000529 1 4 ? ? bmse000529 1 5 ? ? bmse000529 1 6 ? ? bmse000529 1 7 ? ? bmse000529 1 8 ? ? bmse000529 1 9 ? ? bmse000529 1 10 ? ? bmse000529 1 11 ? ? bmse000529 1 12 ? ? bmse000529 1 13 ? ? bmse000529 1 14 ? ? bmse000529 1 15 ? ? bmse000529 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 ? integration bmse000529 1 2 1 ? integration bmse000529 1 3 1 ? integration bmse000529 1 4 1 ? integration bmse000529 1 5 5 ? integration bmse000529 1 6 1 ? integration bmse000529 1 7 3 ? integration bmse000529 1 8 1 ? integration bmse000529 1 9 1 ? integration bmse000529 1 10 2 ? integration bmse000529 1 11 3 ? integration bmse000529 1 12 3 ? integration bmse000529 1 13 2 ? integration bmse000529 1 14 2 ? integration bmse000529 1 15 3 ? integration bmse000529 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.737 ? s bmse000529 1 2 1 4.038 ? hpt bmse000529 1 3 1 2.681 ? m bmse000529 1 4 1 2.567 ? t bmse000529 1 5 1 2.374 ? m bmse000529 1 6 1 2.188 ? q bmse000529 1 7 1 2.140 ? s bmse000529 1 8 1 2.024 ? m bmse000529 1 9 1 1.852 ? m bmse000529 1 10 1 1.727 ? m bmse000529 1 11 1 1.532 ? m bmse000529 1 12 1 1.324 ? s bmse000529 1 13 1 1.259 ? m bmse000529 1 14 1 1.137 ? m bmse000529 1 15 1 0.701 ? s bmse000529 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.737 ? ? ? 1 1 1 H51 ? bmse000529 1 2 1 ? ? 4.038 ? ? ? 1 1 1 H31 ? bmse000529 1 3 1 ? ? 2.681 ? ? ? 1 1 1 H43 ? bmse000529 1 3 1 ? ? 2.681 ? ? ? 1 1 1 H44 ? bmse000529 1 4 1 ? ? 2.567 ? ? ? 1 1 1 H30 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H26 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H28 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H29 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H32 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H33 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H34 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H35 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H36 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H37 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H48 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H49 ? bmse000529 1 5 1 ? ? 2.374 ? ? ? 1 1 1 H50 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H26 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H28 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H29 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H32 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H33 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H34 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H35 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H36 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H37 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H48 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H49 ? bmse000529 1 6 1 ? ? 2.188 ? ? ? 1 1 1 H50 ? bmse000529 1 7 1 ? ? 2.140 ? ? ? 1 1 1 H52 ? bmse000529 1 7 1 ? ? 2.140 ? ? ? 1 1 1 H53 ? bmse000529 1 7 1 ? ? 2.140 ? ? ? 1 1 1 H54 ? bmse000529 1 8 1 ? ? 2.024 ? ? ? 1 1 1 H43 ? bmse000529 1 8 1 ? ? 2.024 ? ? ? 1 1 1 H44 ? bmse000529 1 9 1 ? ? 1.852 ? ? ? 1 1 1 H41 ? bmse000529 1 9 1 ? ? 1.852 ? ? ? 1 1 1 H42 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H26 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H28 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H29 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H32 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H33 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H34 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H35 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H36 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H37 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H48 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H49 ? bmse000529 1 10 1 ? ? 1.727 ? ? ? 1 1 1 H50 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H26 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H28 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H29 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H32 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H33 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H34 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H35 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H36 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H37 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H48 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H49 ? bmse000529 1 11 1 ? ? 1.532 ? ? ? 1 1 1 H50 ? bmse000529 1 12 1 ? ? 1.324 ? ? ? 1 1 1 H45 ? bmse000529 1 12 1 ? ? 1.324 ? ? ? 1 1 1 H46 ? bmse000529 1 12 1 ? ? 1.324 ? ? ? 1 1 1 H47 ? bmse000529 1 13 1 ? ? 1.259 ? ? ? 1 1 1 H32 ? bmse000529 1 13 1 ? ? 1.259 ? ? ? 1 1 1 H33 ? bmse000529 1 13 1 ? ? 1.259 ? ? ? 1 1 1 H25 ? bmse000529 1 14 1 ? ? 1.137 ? ? ? 1 1 1 H41 ? bmse000529 1 14 1 ? ? 1.137 ? ? ? 1 1 1 H42 ? bmse000529 1 14 1 ? ? 1.137 ? ? ? 1 1 1 H27 ? bmse000529 1 15 1 ? ? 0.701 ? ? ? 1 1 1 H38 ? bmse000529 1 15 1 ? ? 0.701 ? ? ? 1 1 1 H39 ? bmse000529 1 15 1 ? ? 0.701 ? ? ? 1 1 1 H40 ? bmse000529 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000529 1 2 ? ? bmse000529 1 3 ? ? bmse000529 1 4 ? ? bmse000529 1 5 ? ? bmse000529 1 6 ? ? bmse000529 1 7 ? ? bmse000529 1 8 ? ? bmse000529 1 9 ? ? bmse000529 1 10 ? ? bmse000529 1 11 ? ? bmse000529 1 12 ? ? bmse000529 1 13 ? ? bmse000529 1 14 ? ? bmse000529 1 15 ? ? bmse000529 1 16 ? ? bmse000529 1 17 ? ? bmse000529 1 18 ? ? bmse000529 1 19 ? ? bmse000529 1 20 ? ? bmse000529 1 21 ? ? bmse000529 1 22 ? ? bmse000529 1 23 ? ? bmse000529 1 24 ? ? bmse000529 1 25 ? ? bmse000529 1 26 ? ? bmse000529 1 27 ? ? bmse000529 1 28 ? ? bmse000529 1 29 ? ? bmse000529 1 30 ? ? bmse000529 1 31 ? ? bmse000529 1 32 ? ? bmse000529 1 33 ? ? bmse000529 1 34 ? ? bmse000529 1 35 ? ? bmse000529 1 36 ? ? bmse000529 1 37 ? ? bmse000529 1 38 ? ? bmse000529 1 39 ? ? bmse000529 1 40 ? ? bmse000529 1 41 ? ? bmse000529 1 42 ? ? bmse000529 1 43 ? ? bmse000529 1 44 ? ? bmse000529 1 45 ? ? bmse000529 1 46 ? ? bmse000529 1 47 ? ? bmse000529 1 48 ? ? bmse000529 1 49 ? ? bmse000529 1 50 ? ? bmse000529 1 51 ? ? bmse000529 1 52 ? ? bmse000529 1 53 ? ? bmse000529 1 54 ? ? bmse000529 1 55 ? ? bmse000529 1 56 ? ? bmse000529 1 57 ? ? bmse000529 1 58 ? ? bmse000529 1 59 ? ? bmse000529 1 60 ? ? bmse000529 1 61 ? ? bmse000529 1 62 ? ? bmse000529 1 63 ? ? bmse000529 1 64 ? ? bmse000529 1 65 ? ? bmse000529 1 66 ? ? bmse000529 1 67 ? ? bmse000529 1 68 ? ? bmse000529 1 69 ? ? bmse000529 1 70 ? ? bmse000529 1 71 ? ? bmse000529 1 72 ? ? bmse000529 1 73 ? ? bmse000529 1 74 ? ? bmse000529 1 75 ? ? bmse000529 1 76 ? ? bmse000529 1 77 ? ? bmse000529 1 78 ? ? bmse000529 1 79 ? ? bmse000529 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 19.031 ? Height bmse000529 1 2 1.800 ? Height bmse000529 1 3 3.264 ? Height bmse000529 1 4 5.192 ? Height bmse000529 1 5 6.014 ? Height bmse000529 1 6 5.269 ? Height bmse000529 1 7 3.434 ? Height bmse000529 1 8 1.961 ? Height bmse000529 1 9 4.339 ? Height bmse000529 1 10 8.368 ? Height bmse000529 1 11 5.352 ? Height bmse000529 1 12 5.309 ? Height bmse000529 1 13 9.115 ? Height bmse000529 1 14 5.177 ? Height bmse000529 1 15 5.222 ? Height bmse000529 1 16 11.036 ? Height bmse000529 1 17 6.679 ? Height bmse000529 1 18 3.364 ? Height bmse000529 1 19 3.354 ? Height bmse000529 1 20 4.791 ? Height bmse000529 1 21 7.441 ? Height bmse000529 1 22 6.053 ? Height bmse000529 1 23 8.768 ? Height bmse000529 1 24 7.851 ? Height bmse000529 1 25 6.659 ? Height bmse000529 1 26 6.834 ? Height bmse000529 1 27 13.546 ? Height bmse000529 1 28 15.060 ? Height bmse000529 1 29 20.211 ? Height bmse000529 1 30 14.962 ? Height bmse000529 1 31 15.253 ? Height bmse000529 1 32 10.744 ? Height bmse000529 1 33 5.064 ? Height bmse000529 1 34 6.167 ? Height bmse000529 1 35 4.273 ? Height bmse000529 1 36 7.106 ? Height bmse000529 1 37 7.571 ? Height bmse000529 1 38 99.516 ? Height bmse000529 1 39 4.642 ? Height bmse000529 1 40 4.827 ? Height bmse000529 1 41 8.275 ? Height bmse000529 1 42 7.898 ? Height bmse000529 1 43 4.203 ? Height bmse000529 1 44 3.637 ? Height bmse000529 1 45 5.561 ? Height bmse000529 1 46 5.964 ? Height bmse000529 1 47 5.713 ? Height bmse000529 1 48 6.839 ? Height bmse000529 1 49 7.531 ? Height bmse000529 1 50 7.957 ? Height bmse000529 1 51 8.871 ? Height bmse000529 1 52 4.480 ? Height bmse000529 1 53 5.481 ? Height bmse000529 1 54 14.869 ? Height bmse000529 1 55 11.451 ? Height bmse000529 1 56 8.802 ? Height bmse000529 1 57 7.337 ? Height bmse000529 1 58 19.159 ? Height bmse000529 1 59 15.448 ? Height bmse000529 1 60 17.730 ? Height bmse000529 1 61 7.837 ? Height bmse000529 1 62 100.234 ? Height bmse000529 1 63 8.916 ? Height bmse000529 1 64 8.175 ? Height bmse000529 1 65 10.915 ? Height bmse000529 1 66 10.647 ? Height bmse000529 1 67 10.089 ? Height bmse000529 1 68 6.149 ? Height bmse000529 1 69 5.402 ? Height bmse000529 1 70 8.403 ? Height bmse000529 1 71 14.607 ? Height bmse000529 1 72 9.545 ? Height bmse000529 1 73 6.034 ? Height bmse000529 1 74 6.022 ? Height bmse000529 1 75 5.656 ? Height bmse000529 1 76 5.332 ? Height bmse000529 1 77 2.347 ? Height bmse000529 1 78 2.149 ? Height bmse000529 1 79 95.729 ? Height bmse000529 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.738 ? bmse000529 1 2 1 4.070 ? bmse000529 1 3 1 4.058 ? bmse000529 1 4 1 4.049 ? bmse000529 1 5 1 4.038 ? bmse000529 1 6 1 4.028 ? bmse000529 1 7 1 4.018 ? bmse000529 1 8 1 4.007 ? bmse000529 1 9 1 2.704 ? bmse000529 1 10 1 2.695 ? bmse000529 1 11 1 2.685 ? bmse000529 1 12 1 2.676 ? bmse000529 1 13 1 2.666 ? bmse000529 1 14 1 2.658 ? bmse000529 1 15 1 2.585 ? bmse000529 1 16 1 2.567 ? bmse000529 1 17 1 2.549 ? bmse000529 1 18 1 2.481 ? bmse000529 1 19 1 2.472 ? bmse000529 1 20 1 2.453 ? bmse000529 1 21 1 2.447 ? bmse000529 1 22 1 2.438 ? bmse000529 1 23 1 2.419 ? bmse000529 1 24 1 2.410 ? bmse000529 1 25 1 2.394 ? bmse000529 1 26 1 2.386 ? bmse000529 1 27 1 2.367 ? bmse000529 1 28 1 2.357 ? bmse000529 1 29 1 2.343 ? bmse000529 1 30 1 2.334 ? bmse000529 1 31 1 2.308 ? bmse000529 1 32 1 2.301 ? bmse000529 1 33 1 2.284 ? bmse000529 1 34 1 2.278 ? bmse000529 1 35 1 2.271 ? bmse000529 1 36 1 2.199 ? bmse000529 1 37 1 2.180 ? bmse000529 1 38 1 2.140 ? bmse000529 1 39 1 2.058 ? bmse000529 1 40 1 2.049 ? bmse000529 1 41 1 2.030 ? bmse000529 1 42 1 2.021 ? bmse000529 1 43 1 2.002 ? bmse000529 1 44 1 1.994 ? bmse000529 1 45 1 1.872 ? bmse000529 1 46 1 1.867 ? bmse000529 1 47 1 1.862 ? bmse000529 1 48 1 1.846 ? bmse000529 1 49 1 1.842 ? bmse000529 1 50 1 1.836 ? bmse000529 1 51 1 1.831 ? bmse000529 1 52 1 1.756 ? bmse000529 1 53 1 1.744 ? bmse000529 1 54 1 1.727 ? bmse000529 1 55 1 1.718 ? bmse000529 1 56 1 1.712 ? bmse000529 1 57 1 1.552 ? bmse000529 1 58 1 1.541 ? bmse000529 1 59 1 1.529 ? bmse000529 1 60 1 1.521 ? bmse000529 1 61 1 1.498 ? bmse000529 1 62 1 1.324 ? bmse000529 1 63 1 1.301 ? bmse000529 1 64 1 1.290 ? bmse000529 1 65 1 1.280 ? bmse000529 1 66 1 1.273 ? bmse000529 1 67 1 1.269 ? bmse000529 1 68 1 1.256 ? bmse000529 1 69 1 1.246 ? bmse000529 1 70 1 1.178 ? bmse000529 1 71 1 1.157 ? bmse000529 1 72 1 1.137 ? bmse000529 1 73 1 1.116 ? bmse000529 1 74 1 1.110 ? bmse000529 1 75 1 1.091 ? bmse000529 1 76 1 1.084 ? bmse000529 1 77 1 1.065 ? bmse000529 1 78 1 1.057 ? bmse000529 1 79 1 0.701 ? bmse000529 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000529 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 30303.0303030303 ? ? bmse000529 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000529 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000529 2 2 ? ? bmse000529 2 3 ? ? bmse000529 2 4 ? ? bmse000529 2 5 ? ? bmse000529 2 6 ? ? bmse000529 2 7 ? ? bmse000529 2 8 ? ? bmse000529 2 9 ? ? bmse000529 2 10 ? ? bmse000529 2 11 ? ? bmse000529 2 12 ? ? bmse000529 2 13 ? ? bmse000529 2 14 ? ? bmse000529 2 15 ? ? bmse000529 2 16 ? ? bmse000529 2 17 ? ? bmse000529 2 18 ? ? bmse000529 2 19 ? ? bmse000529 2 20 ? ? bmse000529 2 21 ? ? bmse000529 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 208.862 ? s bmse000529 2 2 1 200.270 ? s bmse000529 2 3 1 171.015 ? s bmse000529 2 4 1 124.543 ? s bmse000529 2 5 1 68.816 ? s bmse000529 2 6 1 63.115 ? s bmse000529 2 7 1 58.947 ? s bmse000529 2 8 1 55.338 ? s bmse000529 2 9 1 50.395 ? s bmse000529 2 10 1 44.128 ? s bmse000529 2 11 1 39.934 ? s bmse000529 2 12 1 37.491 ? s bmse000529 2 13 1 34.933 ? s bmse000529 2 14 1 34.175 ? s bmse000529 2 15 1 33.579 ? s bmse000529 2 16 1 31.526 ? s bmse000529 2 17 1 31.366 ? s bmse000529 2 18 1 24.227 ? s bmse000529 2 19 1 22.932 ? s bmse000529 2 20 1 18.289 ? s bmse000529 2 21 1 14.493 ? s bmse000529 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 208.862 ? ? ? 1 1 1 C20 ? bmse000529 2 2 1 ? ? 200.270 ? ? ? 1 1 1 C23 ? bmse000529 2 3 1 ? ? 171.015 ? ? ? 1 1 1 C15 ? bmse000529 2 4 1 ? ? 124.543 ? ? ? 1 1 1 C22 ? bmse000529 2 5 1 ? ? 68.816 ? ? ? 1 1 1 C11 ? bmse000529 2 6 1 ? ? 63.115 ? ? ? 1 1 1 C10 ? bmse000529 2 7 1 ? ? 58.947 ? ? ? 1 1 1 C7 ? bmse000529 2 8 1 ? ? 55.338 ? ? ? 1 1 1 C4 ? bmse000529 2 9 1 ? ? 50.395 ? ? ? 1 1 1 C9 ? bmse000529 2 10 1 ? ? 44.128 ? ? ? 1 1 1 C5 ? bmse000529 2 11 1 ? ? 39.934 ? ? ? 1 1 1 C8 ? bmse000529 2 12 1 ? ? 37.491 ? ? ? 1 1 1 C18 ? bmse000529 2 13 1 ? ? 34.933 ? ? ? 1 1 1 C6 ? bmse000529 2 14 1 ? ? 34.175 ? ? ? 1 1 1 C21 ? bmse000529 2 15 1 ? ? 33.579 ? ? ? 1 1 1 C13 ? bmse000529 2 16 1 ? ? 31.526 ? ? ? 1 1 1 C17 ? bmse000529 2 17 1 ? ? 31.366 ? ? ? 1 1 1 C24 ? bmse000529 2 18 1 ? ? 24.227 ? ? ? 1 1 1 C12 ? bmse000529 2 19 1 ? ? 22.932 ? ? ? 1 1 1 C14 ? bmse000529 2 20 1 ? ? 18.289 ? ? ? 1 1 1 C19 ? bmse000529 2 21 1 ? ? 14.493 ? ? ? 1 1 1 C16 ? bmse000529 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000529 2 2 ? ? bmse000529 2 3 ? ? bmse000529 2 4 ? ? bmse000529 2 5 ? ? bmse000529 2 6 ? ? bmse000529 2 7 ? ? bmse000529 2 8 ? ? bmse000529 2 9 ? ? bmse000529 2 10 ? ? bmse000529 2 11 ? ? bmse000529 2 12 ? ? bmse000529 2 13 ? ? bmse000529 2 14 ? ? bmse000529 2 15 ? ? bmse000529 2 16 ? ? bmse000529 2 17 ? ? bmse000529 2 18 ? ? bmse000529 2 19 ? ? bmse000529 2 20 ? ? bmse000529 2 21 ? ? bmse000529 2 22 ? ? bmse000529 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 38.525 ? Height bmse000529 2 2 45.781 ? Height bmse000529 2 3 40.384 ? Height bmse000529 2 4 90.982 ? Height bmse000529 2 5 84.751 ? Height bmse000529 2 6 72.560 ? Height bmse000529 2 7 87.420 ? Height bmse000529 2 8 94.246 ? Height bmse000529 2 9 60.760 ? Height bmse000529 2 10 42.716 ? Height bmse000529 2 11 57.408 ? Height bmse000529 2 12 55.206 ? Height bmse000529 2 13 68.650 ? Height bmse000529 2 14 61.507 ? Height bmse000529 2 15 54.025 ? Height bmse000529 2 16 67.978 ? Height bmse000529 2 17 28.577 ? Height bmse000529 2 18 71.805 ? Height bmse000529 2 19 53.597 ? Height bmse000529 2 20 91.477 ? Height bmse000529 2 21 51.231 ? Height bmse000529 2 22 51.559 ? Height bmse000529 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 208.864 ? bmse000529 2 2 1 200.281 ? bmse000529 2 3 1 171.017 ? bmse000529 2 4 1 124.559 ? bmse000529 2 5 1 68.838 ? bmse000529 2 6 1 63.131 ? bmse000529 2 7 1 58.966 ? bmse000529 2 8 1 55.358 ? bmse000529 2 9 1 50.408 ? bmse000529 2 10 1 44.140 ? bmse000529 2 11 1 39.951 ? bmse000529 2 12 1 37.513 ? bmse000529 2 13 1 34.957 ? bmse000529 2 14 1 34.198 ? bmse000529 2 15 1 33.597 ? bmse000529 2 16 1 31.550 ? bmse000529 2 17 1 31.376 ? bmse000529 2 18 1 24.253 ? bmse000529 2 19 1 22.944 ? bmse000529 2 20 1 18.315 ? bmse000529 2 21 1 14.521 ? bmse000529 2 22 1 14.507 ? bmse000529 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000529 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000529 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000529 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000529 3 2 ? ? bmse000529 3 3 ? ? bmse000529 3 4 ? ? bmse000529 3 5 ? ? bmse000529 3 6 ? ? bmse000529 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 124.544 ? s bmse000529 3 2 1 68.820 ? s bmse000529 3 3 1 63.121 ? s bmse000529 3 4 1 58.946 ? s bmse000529 3 5 1 55.341 ? s bmse000529 3 6 1 34.939 ? s bmse000529 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 124.544 ? ? ? 1 1 1 C22 ? bmse000529 3 2 1 ? ? 68.820 ? ? ? 1 1 1 C11 ? bmse000529 3 3 1 ? ? 63.121 ? ? ? 1 1 1 C10 ? bmse000529 3 4 1 ? ? 58.946 ? ? ? 1 1 1 C7 ? bmse000529 3 5 1 ? ? 55.341 ? ? ? 1 1 1 C4 ? bmse000529 3 6 1 ? ? 34.939 ? ? ? 1 1 1 C6 ? bmse000529 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000529 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000529 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000529 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000529 4 2 ? ? bmse000529 4 3 ? ? bmse000529 4 4 ? ? bmse000529 4 5 ? ? bmse000529 4 6 ? ? bmse000529 4 7 ? ? bmse000529 4 8 ? ? bmse000529 4 9 ? ? bmse000529 4 10 ? ? bmse000529 4 11 ? ? bmse000529 4 12 ? ? bmse000529 4 13 ? ? bmse000529 4 14 ? ? bmse000529 4 15 ? ? bmse000529 4 16 ? ? bmse000529 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 124.543 ? positive ? s bmse000529 4 2 1 68.819 ? positive ? s bmse000529 4 3 1 63.120 ? positive ? s bmse000529 4 4 1 58.945 ? positive ? s bmse000529 4 5 1 55.340 ? positive ? s bmse000529 4 6 1 50.399 ? negative ? s bmse000529 4 7 1 37.496 ? negative ? s bmse000529 4 8 1 34.938 ? positive ? s bmse000529 4 9 1 34.179 ? negative ? s bmse000529 4 10 1 33.589 ? negative ? s bmse000529 4 11 1 31.530 ? negative ? s bmse000529 4 12 1 31.368 ? positive ? s bmse000529 4 13 1 24.228 ? negative ? s bmse000529 4 14 1 22.928 ? negative ? s bmse000529 4 15 1 18.290 ? positive ? s bmse000529 4 16 1 14.494 ? positive ? s bmse000529 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 124.543 ? ? ? 1 1 1 C22 ? bmse000529 4 2 1 ? ? 68.819 ? ? ? 1 1 1 C11 ? bmse000529 4 3 1 ? ? 63.120 ? ? ? 1 1 1 C10 ? bmse000529 4 4 1 ? ? 58.945 ? ? ? 1 1 1 C7 ? bmse000529 4 5 1 ? ? 55.340 ? ? ? 1 1 1 C4 ? bmse000529 4 6 1 ? ? 50.399 ? ? ? 1 1 1 C9 ? bmse000529 4 7 1 ? ? 37.496 ? ? ? 1 1 1 C18 ? bmse000529 4 8 1 ? ? 34.938 ? ? ? 1 1 1 C6 ? bmse000529 4 9 1 ? ? 34.179 ? ? ? 1 1 1 C21 ? bmse000529 4 10 1 ? ? 33.589 ? ? ? 1 1 1 C13 ? bmse000529 4 11 1 ? ? 31.530 ? ? ? 1 1 1 C17 ? bmse000529 4 12 1 ? ? 31.368 ? ? ? 1 1 1 C24 ? bmse000529 4 13 1 ? ? 24.228 ? ? ? 1 1 1 C12 ? bmse000529 4 14 1 ? ? 22.928 ? ? ? 1 1 1 C14 ? bmse000529 4 15 1 ? ? 18.290 ? ? ? 1 1 1 C19 ? bmse000529 4 16 1 ? ? 14.494 ? ? ? 1 1 1 C16 ? bmse000529 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000529 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4699.24812030075 ? ? bmse000529 5 2 C 13 "Full C" ? 21367.5213675214 ? ? bmse000529 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000529 5 3 $software_3 ? ? bmse000529 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000529 5 2 ? ? bmse000529 5 3 ? ? bmse000529 5 4 ? ? bmse000529 5 5 ? ? bmse000529 5 6 ? ? bmse000529 5 7 ? ? bmse000529 5 8 ? ? bmse000529 5 9 ? ? bmse000529 5 10 ? ? bmse000529 5 11 ? ? bmse000529 5 12 ? ? bmse000529 5 13 ? ? bmse000529 5 14 ? ? bmse000529 5 15 ? ? bmse000529 5 16 ? ? bmse000529 5 17 ? ? bmse000529 5 18 ? ? bmse000529 5 19 ? ? bmse000529 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.739 ? ? bmse000529 5 1 2 124.913 ? ? bmse000529 5 2 1 4.038 ? ? bmse000529 5 2 2 69.287 ? ? bmse000529 5 3 1 2.567 ? ? bmse000529 5 3 2 63.353 ? ? bmse000529 5 4 1 1.157 ? ? bmse000529 5 4 2 59.378 ? ? bmse000529 5 5 1 1.290 ? ? bmse000529 5 5 2 55.402 ? ? bmse000529 5 6 1 2.358 ? ? bmse000529 5 6 2 50.745 ? ? bmse000529 5 7 1 2.681 ? ? bmse000529 5 7 2 37.712 ? ? bmse000529 5 8 1 2.025 ? ? bmse000529 5 8 2 37.712 ? ? bmse000529 5 9 1 1.548 ? ? bmse000529 5 9 2 35.567 ? ? bmse000529 5 10 1 2.378 ? ? bmse000529 5 10 2 34.220 ? ? bmse000529 5 11 1 1.855 ? ? bmse000529 5 11 2 31.847 ? ? bmse000529 5 12 1 1.098 ? ? bmse000529 5 12 2 31.847 ? ? bmse000529 5 13 1 2.142 ? ? bmse000529 5 13 2 31.596 ? ? bmse000529 5 14 1 1.277 ? ? bmse000529 5 14 2 24.464 ? ? bmse000529 5 15 1 1.720 ? ? bmse000529 5 15 2 24.464 ? ? bmse000529 5 16 1 2.195 ? ? bmse000529 5 16 2 23.337 ? ? bmse000529 5 17 1 1.731 ? ? bmse000529 5 17 2 23.337 ? ? bmse000529 5 18 1 1.329 ? ? bmse000529 5 18 2 18.620 ? ? bmse000529 5 19 1 0.705 ? ? bmse000529 5 19 2 15.030 ? ? bmse000529 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.739 ? ? ? 1 1 1 H51 ? bmse000529 5 1 2 ? ? 124.913 ? ? ? 1 1 1 C22 ? bmse000529 5 2 1 ? ? 4.038 ? ? ? 1 1 1 H31 ? bmse000529 5 2 2 ? ? 69.287 ? ? ? 1 1 1 C11 "Long range coupling with peak(s) to c7, 9" bmse000529 5 3 1 ? ? 2.567 ? ? ? 1 1 1 H30 ? bmse000529 5 3 2 ? ? 63.353 ? ? ? 1 1 1 C10 ? bmse000529 5 4 1 ? ? 1.157 ? ? ? 1 1 1 H27 ? bmse000529 5 4 2 ? ? 59.378 ? ? ? 1 1 1 C7 "Long range coupling with peak(s) to c 6" bmse000529 5 5 1 ? ? 1.290 ? ? ? 1 1 1 H25 ? bmse000529 5 5 2 ? ? 55.402 ? ? ? 1 1 1 C4 "Long range coupling with peak(s) to c 6" bmse000529 5 6 1 ? ? 2.358 ? ? ? 1 1 1 H28 ? bmse000529 5 6 1 ? ? 2.358 ? ? ? 1 1 1 H29 ? bmse000529 5 6 2 ? ? 50.745 ? ? ? 1 1 1 C9 ? bmse000529 5 7 1 ? ? 2.681 ? ? ? 1 1 1 H43 ? bmse000529 5 7 1 ? ? 2.681 ? ? ? 1 1 1 H44 ? bmse000529 5 7 2 ? ? 37.712 ? ? ? 1 1 1 C18 ? bmse000529 5 8 1 ? ? 2.025 ? ? ? 1 1 1 H43 ? bmse000529 5 8 1 ? ? 2.025 ? ? ? 1 1 1 H44 ? bmse000529 5 8 2 ? ? 37.712 ? ? ? 1 1 1 C18 ? bmse000529 5 9 1 ? ? 1.548 ? ? ? 1 1 1 H26 ? bmse000529 5 9 2 ? ? 35.567 ? ? ? 1 1 1 C6 ? bmse000529 5 10 1 ? ? 2.378 ? ? ? 1 1 1 H34 ? bmse000529 5 10 1 ? ? 2.378 ? ? ? 1 1 1 H35 ? bmse000529 5 10 1 ? ? 2.378 ? ? ? 1 1 1 H48 ? bmse000529 5 10 1 ? ? 2.378 ? ? ? 1 1 1 H49 ? bmse000529 5 10 2 ? ? 34.220 ? ? ? 1 1 1 C13 "broad peak" bmse000529 5 10 2 ? ? 34.220 ? ? ? 1 1 1 C21 "broad peak" bmse000529 5 11 1 ? ? 1.855 ? ? ? 1 1 1 H41 ? bmse000529 5 11 1 ? ? 1.855 ? ? ? 1 1 1 H42 ? bmse000529 5 11 2 ? ? 31.847 ? ? ? 1 1 1 C17 ? bmse000529 5 12 1 ? ? 1.098 ? ? ? 1 1 1 H41 ? bmse000529 5 12 1 ? ? 1.098 ? ? ? 1 1 1 H42 ? bmse000529 5 12 2 ? ? 31.847 ? ? ? 1 1 1 C17 ? bmse000529 5 13 1 ? ? 2.142 ? ? ? 1 1 1 H52 ? bmse000529 5 13 1 ? ? 2.142 ? ? ? 1 1 1 H53 ? bmse000529 5 13 1 ? ? 2.142 ? ? ? 1 1 1 H54 ? bmse000529 5 13 2 ? ? 31.596 ? ? ? 1 1 1 C24 ? bmse000529 5 14 1 ? ? 1.277 ? ? ? 1 1 1 H32 ? bmse000529 5 14 1 ? ? 1.277 ? ? ? 1 1 1 H33 ? bmse000529 5 14 2 ? ? 24.464 ? ? ? 1 1 1 C12 ? bmse000529 5 15 1 ? ? 1.720 ? ? ? 1 1 1 H32 ? bmse000529 5 15 1 ? ? 1.720 ? ? ? 1 1 1 H33 ? bmse000529 5 15 2 ? ? 24.464 ? ? ? 1 1 1 C12 ? bmse000529 5 16 1 ? ? 2.195 ? ? ? 1 1 1 H36 "Long range coupling with peak(s) to c 10, 12" bmse000529 5 16 1 ? ? 2.195 ? ? ? 1 1 1 H37 "Long range coupling with peak(s) to c 10, 12" bmse000529 5 16 2 ? ? 23.337 ? ? ? 1 1 1 C14 ? bmse000529 5 17 1 ? ? 1.731 ? ? ? 1 1 1 H36 ? bmse000529 5 17 1 ? ? 1.731 ? ? ? 1 1 1 H37 ? bmse000529 5 17 2 ? ? 23.337 ? ? ? 1 1 1 C14 ? bmse000529 5 18 1 ? ? 1.329 ? ? ? 1 1 1 H45 ? bmse000529 5 18 1 ? ? 1.329 ? ? ? 1 1 1 H46 ? bmse000529 5 18 1 ? ? 1.329 ? ? ? 1 1 1 H47 ? bmse000529 5 18 2 ? ? 18.620 ? ? ? 1 1 1 C19 ? bmse000529 5 19 1 ? ? 0.705 ? ? ? 1 1 1 H38 ? bmse000529 5 19 1 ? ? 0.705 ? ? ? 1 1 1 H39 ? bmse000529 5 19 1 ? ? 0.705 ? ? ? 1 1 1 H40 ? bmse000529 5 19 2 ? ? 15.030 ? ? ? 1 1 1 C16 ? bmse000529 5 stop_ save_